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arXiv:2602.21430 · The Journal of Chemical Physics

Markovian Embeddings of Non-Markovian Open System Dynamics

Meng Xu, J. T. Stockburger, J. Ankerhold

quant-phSubmitted Feb 24, 2026• Announced Feb 26, 2026• 3 citations
arXivHTMLPDF

Abstract

Embedding non-Markovian open quantum dynamics into an enlarged Markovian space offers a powerful route to nonperturbative simulations, where the dynamics of the extended space can be governed by multiple distinct Markovian equations. We show that these distinct embeddings arise from different unravelings of Gaussian bath self-energies, generating a family of deterministic, time-local equations for the extended system. Using the Brownian-oscillator spectral density as an illustrative example, we clarify the relationships among existing approaches, including the Hierarchical Equations of Motion (HEOM) and the Lindblad--pseudomode formalism, and demonstrate how this framework enables numerically stable and efficient simulations. This work provides both a transparent theoretical foundation for embedding techniques and a flexible platform for developing new methods to simulate non-Markovian quantum dynamics.

Journal reference
J. Chem. Phys. 164, 184116 (2026)
DOI
10.1063/5.0331230
Comments
9 pages

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Embedding non-Markovian open quantum dynamics into an enlarged Markovian space offers a powerful route to nonperturbative simulations, where the dynamics of the extended space can be governed by multiple distinct Markovian equations. We show that these distinct embeddings arise from different unravelings of Gaussian bath self-energies, generating a family of deterministic, time-local equations for the extended system. Using the Brownian-oscillator spectral density as an illustrative example, we clarify the relationships among existing approaches, including the Hierarchical Equations of Motion (HEOM) and the Lindblad--pseudomode formalism, and demonstrate how this framework enables numerically stable and efficient simulations. This work provides both a transparent theoretical foundation for embedding techniques and a flexible platform for developing new methods to simulate non-Markovian quantum dynamics.
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects (non-Markovianity), system-environment hybridization, and the necessity for accuracy beyond the Born-Markov approximation form particular challenges. Approaches to meet these challenges have been introduced, originating from different fields, such as hierarchical equations of motion, Lindblad-pseudomode formulas, chain-mapping approaches, quantum Brownian motion master equations, stochastic unravelings, and refined quantum master equations. This diversity, while indicative of the field's relevance, has inadvertently led to a fragmentation that hinders cohesive advances and their effective cross-community application to current problems for complex systems. How are different approaches related to each other? What are their strengths and limitations? Here we give a systematic overview and concise discussion addressing these questions. We make use of a unified framework which very conveniently allows to link different schemes and, this way, may also catalyze further progress. In line with the state of the art, this framework is formulated not in a fully reduced space of the system but in an extended state space which in a minimal fashion includes effective reservoir modes. This in turn offers a comprehensive understanding of existing methods, elucidating their physical interpretations, interconnections, and applicability.
We outline a non-perturbative approach for simulating the behavior of open quantum systems interacting with a bosonic environment defined by a generalized spectral density function. The method is based on replacing the environment by a set of damped harmonic oscillators - the pseudomodes - thereby forming an enlarged open system whose dynamics is governed by a Markovian master equation. Each pseudomode is connected to one of the poles of the spectral density when analytically continued to the lower-half complex frequency plane. Here, we extend previous results to a completely generic class of open system models, and discuss how our framework can be used as a powerful and versatile tool for analyzing non-Markovian open system dynamics. The effectiveness of the method is demonstrated on the spin-boson model by accurately benchmarking its predictions against numerically exact results.
We develop an exact framework for describing the non-Markovian dynamics of an open quantum system interacting with an environment modeled by a generalized spectral density function.The approach relies on mapping the initial system onto an auxiliary configuration, comprising the original open system coupled to a small number of discrete modes, which in turn are each coupled to an independent Markovian reservoir.Based on the connection between the discrete modes and the poles of the spectral density function, we show how expanding the system using the discrete modes allows for the full inclusion non-Markovian effects within an enlarged open system whose dynamics is governed by an exact Lindblad master equation.Initially we apply this result to obtain a generalization of the pseudomode method [B.M. Garraway, Phys. Rev. A. 55, 2290 (1997)] in cases where the spectral density function has a Lorentzian structure.For many other types of spectral density function, we extend our proof to show that an open system dynamics may be modeled physically using discrete modes which admit a non-Hermitian coupling to the system and for such cases determine the equivalent master equation to no longer be of Lindblad form.For applications involving two discrete modes, we demonstrate how to convert between pathological and Lindblad forms of the master equation using the techniques of the pseudomode method.
We develop a non-Markovian extension to the caldeira-leggett master equation for quantum Brownian motion by using the timescale of the bath as a small parameter around which to perform a perturbative expansion. This framework allows us to deal directly with the time non-locality of the non-Markovian regime. We derive an exact description of the evolution of the reduced density matrix and obtain a new quantum master equa- tion with non-Markovian corrections added perturbatively to the standard Lindblad form. The resulting simulations show new dynamics and a strong deviation from Markovian behaviour. We observe that quantum coherences survive far longer than in the Marko- vian limit. In particular, when the system is fully non-Markovian, quantum phenomena experience a form of decoherence that behaves functionally like an inverse-power law. These results may have important implications in quantum technologies and biology as they suggest environments can be engineered to support long-lived quantum coherence.
We generalize the classical theory of Brownian motion so as to reckon with non-Markovian effects on both Klein-Kramers and Smoluchowski equations. For a free particle and a harmonic oscillator, it is shown that such non-Markovian effects account for the differentiability of the Brownian trajectories as well as the breakdown of the energy equipartition of statistical mechanics at short times in some physical situations. This non-Markovian approach is also extended to look at anomalous diffusion. Next, we bring in the dynamical-quantization method for investigating open quantum systems, which does consist in quantizing the classical Brownian motion starting directly from our non-Markovian Klein-Kramers and Smoluchowski equations, without alluding to any model Hamiltonian. Accordingly, quantizing our non-Markovian Klein-Kramers in phase space gives rise to a non-Markovian quantum master equation in configuration space, whereas quantizing our non-Markovian Smoluchowski equation in configuration space leads to a non-Markovian quantum Smoluchowski equation in phase space. In addition, it is worth noticing that non-Markovian quantum Brownian motion takes place in presence of a generic environment (e.g. a non-thermal quantum fluid). As far as the special case of a heat bath comprising of quantum harmonic oscillators is concerned, a non-Markovian Caldeira-Leggett master equation and a thermal quantum Smoluchowski equation are derived and extended to bosonic and fermionic heat baths valid for all temperatures.
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such nonunitary dynamics on quantum computers is challenging since quantum circuits are specifically designed to carry out unitary transformations. Furthermore, chemical systems are often strongly coupled to the surrounding environment, rendering the dynamics non-Markovian and beyond the scope of Markovian quantum master equations like Lindblad or Redfield. In this work, we introduce a quantum algorithm designed to simulate non-Markovian dynamics of open quantum systems. Our approach enables the implementation of arbitrary quantum master equations on noisy intermediate-scale quantum (NISQ) computers. We illustrate the method as applied in conjunction with the numerically exact hierarchical equations of motion (HEOM) method. The effectiveness of the resulting quantum HEOM algorithm is demonstrated as applied to simulations of the non-Lindbladian electronic energy and charge transfer dynamics in models of the carotenoid-porphyrin-C 60 molecular triad dissolved in tetrahydrofuran and the Fenna–Matthews–Olson complex.